CID 139597666

3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid

Structural Information

Molecular Formula
C7H4F3NO2S
SMILES
C1=C(C=NC(=C1S)C(=O)O)C(F)(F)F
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)3-1-4(14)5(6(12)13)11-2-3/h1-2,14H,(H,12,13)
InChIKey
WLHJFEWYFFQXFQ-UHFFFAOYSA-N
Compound name
3-sulfanyl-5-(trifluoromethyl)pyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

0
Patents

222.99149 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.998766 138.3
[M+Na]+ 245.980708 148.4
[M-H]- 221.984214 136.3
[M+NH4]+ 241.025313 155.4
[M+K]+ 261.954648 144.9
[M+H-H2O]+ 205.988750 130.3
[M+HCOO]- 267.989691 150.3
[M+CH3COO]- 282.005341 183.3
[M+Na-2H]- 243.966156 140.4
[M]+ 222.99094142 136.6
[M]- 222.99203858 136.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.